1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone

C21H19N3O4S — CID 8956691

IUPAC1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
SMILESCOc1ccc(C2=NN(C(=O)CSc3cccc[n+]3[O-])[C@H](c3ccco3)C2)cc1
InChIInChI=1S/C21H19N3O4S/c1-27-16-9-7-15(8-10-16)17-13-18(19-5-4-12-28-19)24(22-17)20(25)14-29-21-6-2-3-11-23(21)26/h2-12,18H,13-14H2,1H3/t18-/m0/s1
InChIKeyJEGAZFYTIOWNLF-SFHVURJKSA-N
MW409.47 g/mol
LogP3.39
Rot. Bonds6

About 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone

1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone (PubChem CID 8956691) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
PubChem CID8956691
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
SMILESCOc1ccc(C2=NN(C(=O)CSc3cccc[n+]3[O-])[C@H](c3ccco3)C2)cc1
InChIInChI=1S/C21H19N3O4S/c1-27-16-9-7-15(8-10-16)17-13-18(19-5-4-12-28-19)24(22-17)20(25)14-29-21-6-2-3-11-23(21)26/h2-12,18H,13-14H2,1H3/t18-/m0/s1
InChIKeyJEGAZFYTIOWNLF-SFHVURJKSA-N
XLogP3.39
TPSA81.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-hydroxyphenyl)sulfanylethanone
CID 166181130
2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7553921
4-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6949623
1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methoxyphenoxy)ethanone
CID 7865713
1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 7474437
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 25363366
1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 8896354
2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 18203583
2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 25482521
1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40940811
2-[(Z)-benzylideneamino]oxy-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7644232
1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40919474

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The IUPAC name of 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone (CID 8956691) is 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The canonical SMILES for 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone is COc1ccc(C2=NN(C(=O)CSc3cccc[n+]3[O-])[C@H](c3ccco3)C2)cc1.
What is the InChIKey of 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The InChIKey is JEGAZFYTIOWNLF-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-27-16-9-7-15(8-10-16)17-13-18(19-5-4-12-28-19)24(22-17)20(25)14-29-21-6-2-3-11-23(21)26/h2-12,18H,13-14H2,1H3/t18-/m0/s1.
What are the key properties of 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone has a molecular weight of 409.47 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone is sourced from PubChem (CID 8956691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).